Explanipedia

Mechanistic evaluation of surfactant assisted smart water flooding with sulfate and phosphate anions Open

Mansour Zahedi, Amir Hossein Saeedi Dehaghani · 2025

Computational Design of New N-Heterocyclic Silyl Pincer Fullerenes Open

Maryam Anafcheh, Mansour Zahedi · 2021

A density functional study was performed to design a new N‑heterocyclic silyl pincer fullerenes based on the reactions of diaminofullerene with chlorosilanes SiHRCl 2 . Reaction energies of the formation of pincer fullerene ligands increas…

Towards developing efficient metalloporphyrin-based hybrid photocatalysts for CO<sub>2</sub>reduction; an<i>ab initio</i>study Open

Azar Ostovan, Nick Papior, Mansour Zahedi, Alireza Z. Moshfegh · 2020

A series of metalloporphyrin-based hybrid photocatalysts were theoretically designed for efficient CO₂reduction.

COMPLEXATION OF NANOSCALE ENZYME INHIBITOR WITH CARBONIC ANHYDRASE ACTIVE CENTER: A QUANTUM MECHANICAL APPROACH Open

Mina Ghiasi, Saeedeh Kamalinahad, Mansour Zahedi · 2019

The complex between carbonic anhydrase enzyme center (CA) and a derivative of fullerene as a nanoscale inhibitor (C60-Inh) has been investigated, based on, B3LYP level, using 6-31G* basis set. The results of calculations indicate that this…

Incorporation of topological defects and atomic impurities on the carbon nanotube surface: A DFT study of AD‐dimer defects Open

Maryam Anafcheh, Fereshteh Naderi, Mansour Zahedi · 2018

We applied density functional calculations to investigate the 7‐5‐5‐7 defects obtained by the addition of an X 2 dimer ( X = B, Al, Ga, C, Si, Ge, N, P, As, O, S, and Se) to the zigzag (6, 0), (7, 0), and (8, 0) and armchair (4, 4), (5, 5)…

A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations Open

Fatemeh Sadat Alavi, Mahin Gheidi, Mansour Zahedi, Nasser Safari, Ulf Ryde · 2018

Heme degradation by heme oxygenase enzymes is important for maintaining iron homeostasis and prevention of oxidative stress.

QM/MM Study of the Conversion of Oxophlorin into Verdoheme by Heme Oxygenase Open

Fatemeh Sadat Alavi, Mansour Zahedi, Nasser Safari, Ulf Ryde · 2017

Heme oxygenase is an enzyme that degrades heme, thereby recycling iron in most organisms, including humans. Pervious density functional theory (DFT) calculations have suggested that iron(III) hydroxyheme, an intermediate generated in the f…

Activation modelling of β- and γ-class of carbonic anhydrase with amines and amino acids: Proton transfer process within the active site from thermodynamic point of view Open

Mina Ghiasi, Somaye Hemati, Mansour Zahedi · 2017

Activation mechanisms of an inactive form of β-carbonic anhydrase (β-CA), [Zn⁺²(cys)₂(his)(H₂O)], and γ-carbonic anhydrase (γ-CA), [Co⁺²(his)₃(H₂O)], with amines and amino a…

CCDC 1522754: Experimental Crystal Structure Determination Open

Azizolla Beheshti, Faezeh Hashemi, Fatemeh Behavndi, Mansour Zahedi, Maryam Kolahi , et al. · 2017

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

Therapeutic Effects of Static Magnetic Fields for Diabetic Wound Healing: A Review of the Current Evidence Open

Mansour Zahedi, Ali Yadollahpour · 2016

Static magnetic fields (SMFs) have shown therapeutic outcomes for different wounds including diabetic chronic wounds.High penetration into the wound bed, highly steering and focusable and not approved harmful effects are the main advantage…

QM study of complexation between natural bilirubin and poly-terthiophene carboxylic acid–Mn(II) as a biosensor: Temperature and interferences e®ect Open

Mina Ghiasi, Masoumeh Molaei, Mansour Zahedi · 2015

Bilirubin is an insoluble yellow pigment produced from heme catabolism and serves as a diagnostic marker of liver and blood disorders. Here, a systematic study of several interactions and arrangements between di®erent forms of natural bili…

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